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There are 27045 results for: content related to: A comparison of attack angle dependence of exchange channel of reaction H + HS (v = 0, 1; j = 0) on 3A″ and 3A′ surfaces

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    The validities of centrifugal sudden approximations in chemical reaction dynamics

    International Journal of Quantum Chemistry

    Volume 115, Issue 13, July 5, 2015, Pages: 803–816, Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Version of Record online : 6 APR 2015, DOI: 10.1002/qua.24913

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    Tensor product methods and entanglement optimization for ab initio quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1342–1391, Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

  3. Influence of collision energy and reagent vibrational excitation on the dynamics of the reaction H + LiH

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2379–2384, Dan Li, Yuliang Wang, Jun Wang and Yingtao Zhao

    Version of Record online : 22 MAY 2013, DOI: 10.1002/qua.24468

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    Milestones in graphical bioinformatics

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2413–2446, Milan Randić, Marjana Novič and Dejan Plavšić

    Version of Record online : 7 JUN 2013, DOI: 10.1002/qua.24479

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    Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2110–2142, Art D. Bochevarov, Edward Harder, Thomas F. Hughes, Jeremy R. Greenwood, Dale A. Braden, Dean M. Philipp, David Rinaldo, Mathew D. Halls, Jing Zhang and Richard A. Friesner

    Version of Record online : 4 JUL 2013, DOI: 10.1002/qua.24481

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    Theoretical investigation of NH3-SCR processes over zeolites: A review

    International Journal of Quantum Chemistry

    Volume 115, Issue 10, May 15, 2015, Pages: 618–630, Yu Mao, Hai-Feng Wang and P. Hu

    Version of Record online : 13 DEC 2014, DOI: 10.1002/qua.24844

  7. Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 931–942, Alan Miralrio and Luis Enrique Sansores

    Version of Record online : 2 MAY 2014, DOI: 10.1002/qua.24693

  8. Ab initio spectroscopic study for the NaRb molecule in ground and excited states

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 731–747, Maha Chaieb, Héla Habli, Leila Mejrissi, Brahim Oujia and Florent Xavier Gadéa

    Version of Record online : 13 MAR 2014, DOI: 10.1002/qua.24664

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

  11. Design of high-performance chlorine type dyes for dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 222–232, Yuan-chao Li, Ya-qing Feng, Ya-ting Wang, Chen-cheng Fan, Xiu-jun Liu, Xiang-gao Li and Bao Zhang

    Version of Record online : 19 SEP 2013, DOI: 10.1002/qua.24547

  12. Understanding kernel ridge regression: Common behaviors from simple functions to density functionals

    International Journal of Quantum Chemistry

    Volume 115, Issue 16, August 15, 2015, Pages: 1115–1128, Kevin Vu, John C. Snyder, Li Li, Matthias Rupp, Brandon F. Chen, Tarek Khelif, Klaus-Robert Müller and Kieron Burke

    Version of Record online : 26 MAY 2015, DOI: 10.1002/qua.24939

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    Why do molecules echo atomic periodicity?

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2078–2089, Ray Hefferlin, Jonathan Sackett and Jeremy Tatum

    Version of Record online : 30 MAY 2013, DOI: 10.1002/qua.24469

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    Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1232–1249, Kathrin H. Hopmann

    Version of Record online : 18 FEB 2015, DOI: 10.1002/qua.24882

  15. Embedding of the saddle point of index two on the PES of the ring opening of cyclobutene

    International Journal of Quantum Chemistry

    Volume 115, Issue 23, December 5, 2015, Pages: 1635–1649, Wolfgang Quapp and Josep Maria Bofill

    Version of Record online : 27 AUG 2015, DOI: 10.1002/qua.24996

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    Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1257–1286, Erika J. Palin, Martin T. Dove, Simon A. T. Redfern, Joaquín Ortega-Castro, Claro Ignacio Sainz-Díaz and Alfonso Hernández-Laguna

    Version of Record online : 23 MAY 2014, DOI: 10.1002/qua.24703

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    State-to-state reaction dynamics for the reactions of atom N with radicals

    International Journal of Quantum Chemistry

    Volume 115, Issue 10, May 15, 2015, Pages: 596–606, Xixi Hu, Changjian Xie and Daiqian Xie

    Version of Record online : 6 DEC 2014, DOI: 10.1002/qua.24839

  18. Dynamical properties of S(3P) + HD reaction on 13A″state and their quantum wavepacket calculation

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 748–754, Shoubao Gao, Wei Wei, Bin Zheng, Yuzhi Song and Qingtian Meng

    Version of Record online : 14 MAR 2014, DOI: 10.1002/qua.24666

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    High-temperature superconductivity and long-range order in strongly correlated electronic systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 20, October 15, 2015, Pages: 1443–1458, Lawrence J. Dunne

    Version of Record online : 1 JUL 2015, DOI: 10.1002/qua.24959

  20. The quantum dynamics of the reactions N+H2(HD,D2) and their vibrational excitation effect

    International Journal of Quantum Chemistry

    Volume 115, Issue 4, February 15, 2015, Pages: 231–238, Jing Zhang, Shoubao Gao, Yuzhi Song and Qingtian Meng

    Version of Record online : 28 NOV 2014, DOI: 10.1002/qua.24838